[QE-users] SCAN Functional not recognized in DOS.x

[Fabrizio Ferrari Ruffino]

Hello,
I just tried and it works to me, the correct notation for the dft name would be 'SCAN-VV10', but I tried 'RVV10-SCAN' as in your case and it works too.
Probably you are running dos with the xml file generated before the fix, however it should not make difference in terms of results, because the pw runs are correct anyway, and the dos run does not compute xc functionals.

Best,
Fabrizio
________________________________
From: Jing Lian Ng <jinglian at utexas.edu>
Sent: Tuesday, September 19, 2023 9:16 PM
To: Fabrizio Ferrari Ruffino <faferrar at sissa.it>; users at lists.quantum-espresso.org <users at lists.quantum-espresso.org>
Subject: Re: [QE-users] SCAN Functional not recognized in DOS.x

Hello Dr Ruffino,

I took your advice and recompiled QE7.1 with the new funct.f90, but DOS.x still gives the same result where only RVV10 functional is being implemented. I attached the changes and recompilation step below, would you kindly advise on what I have missed?

################Funct.f90###############
      ELSEIF (inlc==26) THEN
        !
        shortname = xclib_get_dft_short()
        shortname = TRIM(shortname)//'-'//TRIM(nonlocc(26))
        !
      ENDIF

######### Recompilation ###################
./configure --with-libxc=yes --with-libxc-prefix=$HOME/libxc-5.2.3-static --with-environ=$HOME/Environ/
make all


Best,
Jing Lian Ng
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